ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate

C20H23Cl2NO6 — CID 88615604

IUPACethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate
SMILESC/C=C/C(NC(C)=O)=C(\C)C(OC(=O)COc1ccc(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C20H23Cl2NO6/c1-5-7-16(23-13(4)24)12(3)19(20(26)27-6-2)29-18(25)11-28-17-9-8-14(21)10-15(17)22/h5,7-10,19H,6,11H2,1-4H3,(H,23,24)/b7-5+,16-12-
InChIKeyPRMUSOYADVLOIY-LBDMOTHUSA-N
MW444.31 g/mol
LogP3.83
Rot. Bonds9

About ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate

ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate (PubChem CID 88615604) has the molecular formula C20H23Cl2NO6 and a molecular weight of 444.31 g/mol. Its IUPAC name is ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate
PubChem CID88615604
Molecular FormulaC20H23Cl2NO6
Molecular Weight444.31 g/mol
Exact Mass443.09
IUPAC Nameethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate
SMILESC/C=C/C(NC(C)=O)=C(\C)C(OC(=O)COc1ccc(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C20H23Cl2NO6/c1-5-7-16(23-13(4)24)12(3)19(20(26)27-6-2)29-18(25)11-28-17-9-8-14(21)10-15(17)22/h5,7-10,19H,6,11H2,1-4H3,(H,23,24)/b7-5+,16-12-
InChIKeyPRMUSOYADVLOIY-LBDMOTHUSA-N
XLogP3.83
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate with MolForge

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Related Compounds

ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
(1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate
CID 70373402
azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675
ethyl N-[2-(2,4-dichlorophenoxy)acetyl]carbamate
CID 2628002
1-aminopropan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 16656830
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]-2-methylhydrazinyl]propanoate
CID 171770392
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764705
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 98005192
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate?
The IUPAC name of ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate (CID 88615604) is ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate.
What is the SMILES notation for ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate?
The canonical SMILES for ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate is C/C=C/C(NC(C)=O)=C(\C)C(OC(=O)COc1ccc(Cl)cc1Cl)C(=O)OCC.
What is the InChIKey of ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate?
The InChIKey is PRMUSOYADVLOIY-LBDMOTHUSA-N. The full InChI is InChI=1S/C20H23Cl2NO6/c1-5-7-16(23-13(4)24)12(3)19(20(26)27-6-2)29-18(25)11-28-17-9-8-14(21)10-15(17)22/h5,7-10,19H,6,11H2,1-4H3,(H,23,24)/b7-5+,16-12-.
What are the key properties of ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate?
ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate has a molecular weight of 444.31 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate is sourced from PubChem (CID 88615604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).